7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one

C22H17NO5 — CID 46861750

IUPAC7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)OC(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)C2=O
InChIInChI=1S/C22H17NO5/c1-27-17-10-11-18-19(13-17)28-22(15-8-5-9-16(12-15)23(25)26)20(21(18)24)14-6-3-2-4-7-14/h2-13,20,22H,1H3
InChIKeyPEDGTJVKEYCMHP-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.70
Rot. Bonds4

About 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one

7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one (PubChem CID 46861750) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
PubChem CID46861750
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)OC(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)C2=O
InChIInChI=1S/C22H17NO5/c1-27-17-10-11-18-19(13-17)28-22(15-8-5-9-16(12-15)23(25)26)20(21(18)24)14-6-3-2-4-7-14/h2-13,20,22H,1H3
InChIKeyPEDGTJVKEYCMHP-UHFFFAOYSA-N
XLogP4.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one (CID 46861750) is 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one is COc1ccc2c(c1)OC(c1cccc([N+](=O)[O-])c1)C(c1ccccc1)C2=O.
What is the InChIKey of 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is PEDGTJVKEYCMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-27-17-10-11-18-19(13-17)28-22(15-8-5-9-16(12-15)23(25)26)20(21(18)24)14-6-3-2-4-7-14/h2-13,20,22H,1H3.
What are the key properties of 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one?
7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 375.38 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 46861750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).